Molecule card · MolClass #14084

3186589

3186589: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14084
InChIKey: GAYNYLWMBBYSBB-IGKIAQTJSA-N
Canonical SMILES: CN3C(=O)C4(Cc1ccccc1)(N=C(OC4(c2ccccc23))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C27H26N2O4/c1-29-23-11-6-5-10-22(23)24-27(26(29)31,18-19-8-3-2-4-9-19)28-25(33-24)20-12-14-21(15-13-20)32-17-7-16-30/h2-6,8-15,24,30H,7,16-18H2,1H3/t24-,27-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(N=C(OC2c3ccccc13)c4ccccc4)Cc5ccccc5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

3187286#13930
3068605#14001
3068023#14040
3068061#14053
3068116#14082

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.015; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3186589